============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 31 1.000 -1.283 -11.475 0.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwaA1 GLY 41 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 2jwaA1 GLY 41 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2jwaA1 CYS 42 H -0.00 0.15 -0.03 -0.55 8.50 8.07 2jwaA1 CYS 42 HA -0.00 0.22 0.85 -0.75 4.58 4.90 2jwaA1 CYS 42 HB2 -0.00 -0.03 0.11 -0.04 2.97 3.01 2jwaA1 CYS 42 HB3 -0.00 0.03 -0.06 -0.04 2.97 2.89 2jwaA1 PRO 43 HA -0.00 0.03 0.44 -0.51 4.44 4.40 2jwaA1 PRO 43 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 2jwaA1 PRO 43 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2jwaA1 PRO 43 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.09 2jwaA1 PRO 43 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 2jwaA1 PRO 43 HD2 -0.00 0.19 -0.07 -0.04 3.68 3.75 2jwaA1 PRO 43 HD3 -0.00 0.17 -0.32 -0.04 3.65 3.46 2jwaA1 ALA 44 H -0.00 0.31 0.27 -0.55 8.40 8.43 2jwaA1 ALA 44 HA -0.00 0.05 0.59 -0.75 4.34 4.23 2jwaA1 ALA 44 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.32 2jwaA1 GLU 45 H -0.00 0.19 0.08 -0.55 8.60 8.32 2jwaA1 GLU 45 HA -0.00 0.21 0.87 -0.75 4.29 4.61 2jwaA1 GLU 45 HB2 -0.00 -0.05 0.09 -0.04 2.09 2.08 2jwaA1 GLU 45 HB3 -0.00 0.07 0.20 -0.04 1.99 2.23 2jwaA1 GLU 45 HG2 -0.00 0.04 0.10 -0.04 2.34 2.44 2jwaA1 GLU 45 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2jwaA1 GLN 46 H -0.00 0.01 -0.40 -0.55 8.47 7.53 2jwaA1 GLN 46 HA -0.00 -0.02 0.33 -0.75 4.36 3.91 2jwaA1 GLN 46 HB2 -0.00 0.01 -0.48 -0.04 2.15 1.64 2jwaA1 GLN 46 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 2jwaA1 GLN 46 HG2 -0.00 -0.08 0.11 -0.04 2.40 2.39 2jwaA1 GLN 46 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 2jwaA1 GLN 46 HE21 -0.00 0.15 0.11 -0.04 6.97 7.19 2jwaA1 GLN 46 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 2jwaA1 ARG 47 H -0.00 0.14 0.17 -0.55 8.46 8.22 2jwaA1 ARG 47 HA -0.00 0.26 0.85 -0.75 4.34 4.70 2jwaA1 ARG 47 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 2jwaA1 ARG 47 HB3 -0.00 -0.16 0.12 -0.04 1.80 1.72 2jwaA1 ARG 47 HG2 -0.00 0.20 -0.04 -0.04 1.67 1.79 2jwaA1 ARG 47 HG3 -0.00 0.03 -0.06 -0.04 1.67 1.59 2jwaA1 ARG 47 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 2jwaA1 ARG 47 HD3 -0.00 -0.09 0.11 -0.04 3.22 3.19 2jwaA1 ALA 48 H -0.00 0.01 0.16 -0.55 8.40 8.03 2jwaA1 ALA 48 HA -0.00 0.10 0.38 -0.75 4.34 4.06 2jwaA1 ALA 48 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 2jwaA1 SER 49 H -0.00 -0.02 0.19 -0.55 8.46 8.09 2jwaA1 SER 49 HA -0.00 0.28 0.73 -0.75 4.49 4.74 2jwaA1 SER 49 HB2 -0.00 -0.18 0.03 -0.04 3.95 3.76 2jwaA1 SER 49 HB3 -0.00 0.11 0.16 -0.04 3.93 4.16 2jwaA1 PRO 50 HA -0.00 0.16 0.48 -0.51 4.44 4.57 2jwaA1 PRO 50 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2jwaA1 PRO 50 HB3 -0.00 0.11 0.14 -0.04 2.02 2.23 2jwaA1 PRO 50 HG2 -0.00 -0.04 0.17 -0.04 2.03 2.12 2jwaA1 PRO 50 HG3 -0.00 0.14 0.13 -0.04 2.03 2.25 2jwaA1 PRO 50 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 2jwaA1 PRO 50 HD3 -0.00 0.26 0.26 -0.04 3.65 4.13 2jwaA1 LEU 51 H -0.00 0.21 0.02 -0.55 8.37 8.05 2jwaA1 LEU 51 HA -0.00 0.08 0.37 -0.75 4.35 4.05 2jwaA1 LEU 51 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2jwaA1 LEU 51 HB3 -0.00 0.06 0.00 -0.04 1.64 1.66 2jwaA1 LEU 51 HG -0.00 -0.03 0.08 -0.04 1.64 1.66 2jwaA1 LEU 51 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2jwaA1 LEU 51 HD23 -0.00 0.02 0.04 -0.04 0.89 0.90 2jwaA1 THR 52 H -0.00 0.09 -0.72 -0.55 8.28 7.10 2jwaA1 THR 52 HA -0.00 0.06 0.35 -0.75 4.39 4.05 2jwaA1 THR 52 HB -0.00 0.20 -0.01 -0.04 4.32 4.47 2jwaA1 THR 52 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2jwaA1 SER 53 H -0.00 0.46 -0.25 -0.55 8.46 8.12 2jwaA1 SER 53 HA -0.00 0.07 0.47 -0.75 4.49 4.28 2jwaA1 SER 53 HB2 -0.00 0.19 0.25 -0.04 3.95 4.35 2jwaA1 SER 53 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2jwaA1 ILE 54 H -0.00 0.31 0.01 -0.55 8.25 8.01 2jwaA1 ILE 54 HA -0.00 0.04 0.37 -0.75 4.18 3.84 2jwaA1 ILE 54 HB -0.00 0.06 0.12 -0.04 1.89 2.03 2jwaA1 ILE 54 HG12 -0.00 0.03 0.07 -0.04 1.49 1.55 2jwaA1 ILE 54 HG13 -0.00 0.01 0.02 -0.04 1.21 1.21 2jwaA1 ILE 54 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 2jwaA1 ILE 54 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 2jwaA1 ILE 55 H -0.00 0.46 -0.28 -0.55 8.25 7.87 2jwaA1 ILE 55 HA -0.00 0.04 0.45 -0.75 4.18 3.91 2jwaA1 ILE 55 HB -0.00 0.06 0.10 -0.04 1.89 2.01 2jwaA1 ILE 55 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.44 2jwaA1 ILE 55 HG13 -0.00 0.09 0.10 -0.04 1.21 1.36 2jwaA1 ILE 55 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2jwaA1 ILE 55 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.70 2jwaA1 SER 56 H -0.00 0.51 -0.14 -0.55 8.46 8.28 2jwaA1 SER 56 HA -0.00 -0.00 0.44 -0.75 4.49 4.17 2jwaA1 SER 56 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 2jwaA1 SER 56 HB3 -0.00 0.15 0.21 -0.04 3.93 4.25 2jwaA1 ALA 57 H -0.00 0.74 -0.12 -0.55 8.40 8.47 2jwaA1 ALA 57 HA -0.00 0.01 0.45 -0.75 4.34 4.04 2jwaA1 ALA 57 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2jwaA1 VAL 58 H -0.00 0.55 -0.10 -0.55 8.24 8.14 2jwaA1 VAL 58 HA -0.00 -0.01 0.39 -0.75 4.13 3.75 2jwaA1 VAL 58 HB -0.00 0.12 0.18 -0.04 2.12 2.38 2jwaA1 VAL 58 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2jwaA1 VAL 58 HG23 -0.00 -0.02 0.08 -0.04 0.95 0.98 2jwaA1 VAL 59 H -0.00 0.52 -0.23 -0.55 8.24 7.98 2jwaA1 VAL 59 HA -0.00 0.01 0.42 -0.75 4.13 3.81 2jwaA1 VAL 59 HB -0.00 0.14 0.17 -0.04 2.12 2.40 2jwaA1 VAL 59 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 2jwaA1 VAL 59 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 2jwaA1 GLY 60 H -0.00 0.52 -0.09 -0.55 8.43 8.31 2jwaA1 GLY 60 HA2 -0.00 0.01 0.45 -0.51 4.01 3.96 2jwaA1 GLY 60 HA3 -0.00 0.08 0.36 -0.51 4.01 3.94 2jwaA1 ILE 61 H -0.00 0.73 -0.02 -0.55 8.25 8.41 2jwaA1 ILE 61 HA -0.00 0.00 0.46 -0.75 4.18 3.88 2jwaA1 ILE 61 HB -0.00 0.10 0.10 -0.04 1.89 2.04 2jwaA1 ILE 61 HG12 -0.00 -0.05 0.04 -0.04 1.49 1.44 2jwaA1 ILE 61 HG13 -0.00 0.19 0.11 -0.04 1.21 1.47 2jwaA1 ILE 61 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.86 2jwaA1 ILE 61 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.76 2jwaA1 LEU 62 H -0.00 0.49 -0.34 -0.55 8.37 7.97 2jwaA1 LEU 62 HA 0.00 0.00 0.51 -0.75 4.35 4.11 2jwaA1 LEU 62 HB2 0.00 0.11 0.15 -0.04 1.64 1.86 2jwaA1 LEU 62 HB3 -0.00 0.11 0.20 -0.04 1.64 1.92 2jwaA1 LEU 62 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 2jwaA1 LEU 62 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2jwaA1 LEU 62 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 2jwaA1 LEU 63 H -0.00 0.60 -0.02 -0.55 8.37 8.41 2jwaA1 LEU 63 HA -0.00 0.02 0.44 -0.75 4.35 4.05 2jwaA1 LEU 63 HB2 -0.00 0.16 0.19 -0.04 1.64 1.95 2jwaA1 LEU 63 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 2jwaA1 LEU 63 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 2jwaA1 LEU 63 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2jwaA1 LEU 63 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 2jwaA1 VAL 64 H -0.00 0.46 -0.24 -0.55 8.24 7.90 2jwaA1 VAL 64 HA -0.01 0.03 0.44 -0.75 4.13 3.83 2jwaA1 VAL 64 HB -0.00 0.08 0.19 -0.04 2.12 2.34 2jwaA1 VAL 64 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 2jwaA1 VAL 64 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2jwaA1 VAL 65 H 0.00 0.54 -0.03 -0.55 8.24 8.20 2jwaA1 VAL 65 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 2jwaA1 VAL 65 HB 0.01 0.10 0.19 -0.04 2.12 2.37 2jwaA1 VAL 65 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2jwaA1 VAL 65 HG23 0.00 0.00 0.11 -0.04 0.95 1.03 2jwaA1 VAL 66 H 0.01 0.54 -0.19 -0.55 8.24 8.05 2jwaA1 VAL 66 HA 0.01 -0.02 0.39 -0.75 4.13 3.76 2jwaA1 VAL 66 HB 0.01 0.13 0.12 -0.04 2.12 2.33 2jwaA1 VAL 66 HG13 0.01 -0.03 -0.01 -0.04 0.97 0.91 2jwaA1 VAL 66 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 2jwaA1 LEU 67 H 0.01 0.46 -0.35 -0.55 8.37 7.94 2jwaA1 LEU 67 HA 0.02 -0.01 0.47 -0.75 4.35 4.08 2jwaA1 LEU 67 HB2 -0.01 0.23 0.24 -0.04 1.64 2.06 2jwaA1 LEU 67 HB3 -0.02 0.03 0.15 -0.04 1.64 1.76 2jwaA1 LEU 67 HG -0.06 -0.02 0.02 -0.04 1.64 1.55 2jwaA1 LEU 67 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 2jwaA1 LEU 67 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 2jwaA1 GLY 68 H 0.02 0.61 0.03 -0.55 8.43 8.54 2jwaA1 GLY 68 HA2 0.10 -0.02 0.40 -0.51 4.01 3.98 2jwaA1 GLY 68 HA3 0.05 0.06 0.34 -0.51 4.01 3.94 2jwaA1 VAL 69 H 0.04 0.57 -0.16 -0.55 8.24 8.13 2jwaA1 VAL 69 HA 0.03 -0.00 0.41 -0.75 4.13 3.81 2jwaA1 VAL 69 HB 0.03 0.13 0.15 -0.04 2.12 2.38 2jwaA1 VAL 69 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2jwaA1 VAL 69 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 2jwaA1 VAL 70 H 0.05 0.52 -0.11 -0.55 8.24 8.15 2jwaA1 VAL 70 HA 0.04 -0.00 0.42 -0.75 4.13 3.84 2jwaA1 VAL 70 HB 0.08 0.08 0.21 -0.04 2.12 2.45 2jwaA1 VAL 70 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.92 2jwaA1 VAL 70 HG23 0.03 -0.01 0.08 -0.04 0.95 1.01 2jwaA1 PHE 71 H 0.20 0.71 0.01 -0.55 8.34 8.71 2jwaA1 PHE 71 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 2jwaA1 PHE 71 HB2 0.00 0.09 0.13 -0.04 3.15 3.33 2jwaA1 PHE 71 HB3 0.00 0.04 0.13 -0.04 3.06 3.19 2jwaA1 PHE 71 HD2 0.00 -0.00 0.00 -0.04 7.28 7.24 2jwaA1 PHE 71 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.32 2jwaA1 PHE 71 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 2jwaA1 GLY 72 H 0.12 0.65 -0.11 -0.55 8.43 8.55 2jwaA1 GLY 72 HA2 -0.09 -0.02 0.37 -0.51 4.01 3.76 2jwaA1 GLY 72 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2jwaA1 ILE 73 H -0.00 0.59 -0.03 -0.55 8.25 8.26 2jwaA1 ILE 73 HA -0.03 -0.02 0.42 -0.75 4.18 3.81 2jwaA1 ILE 73 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2jwaA1 ILE 73 HG12 -0.00 -0.07 0.06 -0.04 1.49 1.44 2jwaA1 ILE 73 HG13 0.00 0.14 0.17 -0.04 1.21 1.49 2jwaA1 ILE 73 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.85 2jwaA1 ILE 73 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 2jwaA1 LEU 74 H -0.03 0.72 -0.16 -0.55 8.37 8.35 2jwaA1 LEU 74 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 2jwaA1 LEU 74 HB2 -0.05 0.15 0.26 -0.04 1.64 1.96 2jwaA1 LEU 74 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 2jwaA1 LEU 74 HG 0.03 0.14 0.03 -0.04 1.64 1.80 2jwaA1 LEU 74 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.86 2jwaA1 LEU 74 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 2jwaA1 ILE 75 H -0.25 0.75 0.06 -0.55 8.25 8.26 2jwaA1 ILE 75 HA -0.16 0.02 0.36 -0.75 4.18 3.64 2jwaA1 ILE 75 HB -0.26 0.10 0.08 -0.04 1.89 1.76 2jwaA1 ILE 75 HG12 -0.51 -0.05 0.02 -0.04 1.49 0.91 2jwaA1 ILE 75 HG13 -0.81 0.20 0.13 -0.04 1.21 0.69 2jwaA1 ILE 75 HG23 -0.15 -0.02 -0.05 -0.04 0.93 0.66 2jwaA1 ILE 75 HD13 -0.97 -0.04 -0.07 -0.04 0.88 -0.24 2jwaA1 LYS 76 H -0.10 0.41 -0.46 -0.55 8.42 7.72 2jwaA1 LYS 76 HA -0.05 -0.02 0.45 -0.75 4.32 3.95 2jwaA1 LYS 76 HB2 -0.05 0.12 0.24 -0.04 1.87 2.15 2jwaA1 LYS 76 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 2jwaA1 LYS 76 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2jwaA1 LYS 76 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 2jwaA1 LYS 76 HD2 -0.03 0.02 -0.17 -0.04 1.69 1.47 2jwaA1 LYS 76 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2jwaA1 LYS 76 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2jwaA1 LYS 76 HE3 -0.02 -0.05 -0.11 -0.04 2.99 2.77 2jwaA1 ARG 77 H -0.04 0.64 0.07 -0.55 8.46 8.57 2jwaA1 ARG 77 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 2jwaA1 ARG 77 HB2 -0.02 0.13 0.24 -0.04 1.90 2.21 2jwaA1 ARG 77 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 2jwaA1 ARG 77 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 2jwaA1 ARG 77 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 2jwaA1 ARG 77 HD2 -0.01 0.04 0.08 -0.04 3.22 3.29 2jwaA1 ARG 77 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 2jwaA1 ARG 78 H -0.04 0.60 -0.04 -0.55 8.46 8.43 2jwaA1 ARG 78 HA -0.02 -0.05 0.41 -0.75 4.34 3.92 2jwaA1 ARG 78 HB2 -0.05 0.03 0.08 -0.04 1.90 1.91 2jwaA1 ARG 78 HB3 -0.03 0.03 0.00 -0.04 1.80 1.76 2jwaA1 ARG 78 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.57 2jwaA1 ARG 78 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 2jwaA1 ARG 78 HD2 -0.05 0.03 -0.22 -0.04 3.22 2.94 2jwaA1 ARG 78 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2jwaA1 GLN 79 H -0.04 0.16 -0.63 -0.55 8.47 7.41 2jwaA1 GLN 79 HA -0.03 -0.02 0.33 -0.75 4.36 3.88 2jwaA1 GLN 79 HB2 -0.02 0.12 -0.45 -0.04 2.15 1.76 2jwaA1 GLN 79 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 2jwaA1 GLN 79 HG2 -0.02 0.18 0.12 -0.04 2.40 2.64 2jwaA1 GLN 79 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.32 2jwaA1 GLN 79 HE21 -0.01 0.08 0.05 -0.04 6.97 7.05 2jwaA1 GLN 79 HE22 -0.01 -0.07 0.06 -0.04 7.69 7.63 2jwaA1 GLN 80 H -0.02 -0.00 0.14 -0.55 8.47 8.04 2jwaA1 GLN 80 HA -0.02 -0.02 0.30 -0.75 4.36 3.87 2jwaA1 GLN 80 HB2 -0.01 -0.01 0.16 -0.04 2.15 2.24 2jwaA1 GLN 80 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 2jwaA1 GLN 80 HG2 -0.01 -0.03 0.07 -0.04 2.40 2.39 2jwaA1 GLN 80 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.44 2jwaA1 GLN 80 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 2jwaA1 GLN 80 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2jwaA1 LYS 81 H -0.01 0.01 0.11 -0.55 8.42 7.97 2jwaA1 LYS 81 HA -0.01 -0.08 0.36 -0.75 4.32 3.85 2jwaA1 LYS 81 HB2 -0.01 0.14 -0.40 -0.04 1.87 1.56 2jwaA1 LYS 81 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.88 2jwaA1 LYS 81 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 2jwaA1 LYS 81 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.33 2jwaA1 LYS 81 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 2jwaA1 LYS 81 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2jwaA1 LYS 81 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2jwaA1 LYS 81 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2jwaA1 ILE 82 H -0.00 0.05 -0.02 -0.55 8.25 7.73 2jwaA1 ILE 82 HA -0.01 0.29 0.87 -0.75 4.18 4.58 2jwaA1 ILE 82 HB -0.00 -0.07 0.17 -0.04 1.89 1.95 2jwaA1 ILE 82 HG12 -0.02 0.31 -0.28 -0.04 1.49 1.46 2jwaA1 ILE 82 HG13 -0.02 -0.18 -0.28 -0.04 1.21 0.69 2jwaA1 ILE 82 HG23 -0.00 -0.01 0.00 -0.04 0.93 0.88 2jwaA1 ILE 82 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.70 2jwaA1 ARG 83 H -0.00 0.26 -0.36 -0.55 8.46 7.81 2jwaA1 ARG 83 HA 0.00 0.04 0.38 -0.75 4.34 4.01 2jwaA1 ARG 83 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 2jwaA1 ARG 83 HB3 0.01 0.20 0.14 -0.04 1.80 2.11 2jwaA1 ARG 83 HG2 0.00 -0.10 -0.39 -0.04 1.67 1.15 2jwaA1 ARG 83 HG3 0.00 0.02 -0.02 -0.04 1.67 1.63 2jwaA1 ARG 83 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2jwaA1 ARG 83 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 2jwaA1 LYS 84 H 0.00 0.14 -0.01 -0.55 8.42 8.00 2jwaA1 LYS 84 HA 0.00 0.23 0.64 -0.75 4.32 4.44 2jwaA1 LYS 84 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.78 2jwaA1 LYS 84 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 2jwaA1 LYS 84 HG2 -0.00 0.13 -0.02 -0.04 1.46 1.53 2jwaA1 LYS 84 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 2jwaA1 LYS 84 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 2jwaA1 LYS 84 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.69 2jwaA1 LYS 84 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 2jwaA1 LYS 84 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94